10228
 OpenBabel05082101303D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.1385    1.3685   -0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.6632   -0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    3.2807   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -0.6439   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.1646   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -0.0316   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -0.7645    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.0264   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    0.6407    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -2.1499    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -2.7779    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.0612    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    1.4103    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    1.2652    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    2.0631   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.8488    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.8972   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.8204    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.4268   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    1.0263   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.3265    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.7530    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -3.8568    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -0.6284    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    1.7972    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.4678    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    1.4799    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    2.9414    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    1.5627   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    2.9924   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5434   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -3.8852    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.2797    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -2.4539    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10228

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
13
22
3
19
21
20
4
14
8
6
9
12
15
11
2
18
17
5
23
7
1
10
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.15
12 -0.18
13 -0.28
14 -0.14
15 0.71
16 0.14
17 0.14
18 0.28
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.14
5 0.28
6 0.08
7 0.03
8 0.08
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 13 16 17 hydrophobe
6 1 6 7 12 14 15 rings
6 4 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000027F400000003

>  <PUBCHEM_MMFF94_ENERGY>
61.2111

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17186163605108474878
10608611 8 18266180530713930301
10967382 1 18410298016607722133
11725454 13 17130684237092964112
12173636 292 18267301113572813932
12403260 363 18194390109627862595
13140716 1 17977955901439515865
14178342 30 18334293218797012666
14420673 8 18336818686128597578
14648413 74 18121783828853631851
16110190 28 18119218750928013386
16945 1 18335996362403363871
18785283 64 18048332058398644185
20510252 161 18126011708866021960
21501502 16 18340765957855821207
21524375 3 18272089413528204286
21650355 55 17761763366618124354
2334 1 18337397028489887581
23366157 5 18114186285485066318
23402539 116 17912355726143448119
23558518 356 18333727983815631451
23559900 14 18267862774640101935
23598294 1 18047188841436533944
2748010 2 18190754041870358215
350125 39 18265062335904479229
3524813 1 17843964968754960905
43471831 8 18335699511428331490
5104073 3 18265065643810084817
58807428 26 18337393841386965810
5939293 188 17762053242255466718
7097593 13 18115286944069005904
7364860 26 18269558230313229886
81228 2 17550940833923590878
84936 182 18055913199535682265
90316 7 18049436234276312704

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.49
3.78
0.93
4.1
1.02
-0.09
-4.72
-1.36
-0.42
-0.04
0.83
-0.21
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
746.183

>  <PUBCHEM_SHAPE_VOLUME>
198.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
